Structural evolution, electronic and physicochemical properties of tin ozonide nanoclusters: a density functional theory perspective

A systematic conceptual study of the properties of tin oxide nanoclusters Sn_nO_m (n = 1–6; 2n+1 ≤ m ≤ 4n+2) with ozonide ion or mixed ozonide with molecular O₂⁰, oxide (O²⁻), peroxide (O⁻) or superoxide (O₂⁻) was investigated using the ab initio density functional theory perspective. Bader charge calculations revealed the oxidation state of Sn and established formation of terminal oxide moiety in the nanoclusters. The stability investigation was carried out by calculations of the binding energy (BE) per atom, the second difference total energy (Δ₂E(m)) and the gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) while adsorption energy per O₂ and O₃ was investigated. Exploring the variation of the reactivity parameters and reaction energy with sizes revealed size dependence on physicochemical properties of the nanoclusters. Magnetism studies show the contribution of O₂, O⁻, O₂⁻ and O₃⁻ to the magnetic moment of the nanoclusters.